USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.956 1.602 -1.077 1.00 0.00 N ATOM 94 CA ASP A 134 7.141 2.499 -1.944 1.00 0.00 C ATOM 95 C ASP A 134 6.467 3.555 -1.023 1.00 0.00 C ATOM 96 O ASP A 134 5.325 3.399 -0.581 1.00 0.00 O ATOM 97 CB ASP A 134 6.109 1.674 -2.766 1.00 0.00 C ATOM 98 CG ASP A 134 6.720 0.756 -3.836 1.00 0.00 C ATOM 99 OD1 ASP A 134 7.169 -0.364 -3.593 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.707 1.331 -5.082 1.00 0.00 O ATOM 0 HA ASP A 134 7.764 3.012 -2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.522 1.065 -2.078 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.418 2.364 -3.251 1.00 0.00 H new ATOM 106 N GLU A 135 7.203 4.644 -0.737 1.00 0.00 N ATOM 107 CA GLU A 135 6.759 5.695 0.227 1.00 0.00 C ATOM 108 C GLU A 135 5.607 6.583 -0.332 1.00 0.00 C ATOM 109 O GLU A 135 4.576 6.715 0.335 1.00 0.00 O ATOM 110 CB GLU A 135 7.973 6.556 0.692 1.00 0.00 C ATOM 111 CG GLU A 135 9.186 5.804 1.296 1.00 0.00 C ATOM 112 CD GLU A 135 8.880 4.951 2.533 1.00 0.00 C ATOM 113 OE1 GLU A 135 8.705 3.733 2.487 1.00 0.00 O ATOM 114 OE2 GLU A 135 8.823 5.700 3.681 1.00 0.00 O ATOM 0 H GLU A 135 8.114 4.829 -1.157 1.00 0.00 H new ATOM 0 HA GLU A 135 6.345 5.181 1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.325 7.133 -0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.616 7.271 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 135 9.612 5.159 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.951 6.535 1.559 1.00 0.00 H new ATOM 122 N GLN A 136 5.761 7.153 -1.545 1.00 0.00 N ATOM 123 CA GLN A 136 4.673 7.900 -2.237 1.00 0.00 C ATOM 124 C GLN A 136 3.530 7.011 -2.843 1.00 0.00 C ATOM 125 O GLN A 136 2.427 7.534 -3.032 1.00 0.00 O ATOM 126 CB GLN A 136 5.360 8.782 -3.321 1.00 0.00 C ATOM 127 CG GLN A 136 4.469 9.882 -3.944 1.00 0.00 C ATOM 128 CD GLN A 136 5.212 10.748 -4.975 1.00 0.00 C ATOM 129 OE1 GLN A 136 5.344 10.379 -6.141 1.00 0.00 O ATOM 130 NE2 GLN A 136 5.706 11.910 -4.575 1.00 0.00 N ATOM 0 H GLN A 136 6.632 7.113 -2.074 1.00 0.00 H new ATOM 0 HA GLN A 136 4.143 8.500 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.236 9.256 -2.878 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.718 8.133 -4.120 1.00 0.00 H new ATOM 0 HG2 GLN A 136 3.608 9.416 -4.423 1.00 0.00 H new ATOM 0 HG3 GLN A 136 4.084 10.522 -3.150 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.591 12.207 -3.606 1.00 0.00 H new ATOM 0 HE22 GLN A 136 6.201 12.508 -5.236 1.00 0.00 H new ATOM 139 N PHE A 137 3.764 5.710 -3.128 1.00 0.00 N ATOM 140 CA PHE A 137 2.760 4.817 -3.759 1.00 0.00 C ATOM 141 C PHE A 137 2.284 3.736 -2.747 1.00 0.00 C ATOM 142 O PHE A 137 3.071 2.941 -2.225 1.00 0.00 O ATOM 143 CB PHE A 137 3.371 4.172 -5.044 1.00 0.00 C ATOM 144 CG PHE A 137 2.439 3.171 -5.769 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.348 3.627 -6.520 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.608 1.794 -5.576 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.438 2.720 -7.058 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.695 0.890 -6.114 1.00 0.00 C ATOM 149 CZ PHE A 137 0.611 1.354 -6.853 1.00 0.00 C ATOM 0 H PHE A 137 4.651 5.248 -2.928 1.00 0.00 H new ATOM 0 HA PHE A 137 1.885 5.399 -4.050 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.641 4.966 -5.740 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.294 3.658 -4.773 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.212 4.686 -6.683 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.451 1.431 -5.007 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.403 3.077 -7.635 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.828 -0.170 -5.958 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.098 0.653 -7.268 1.00 0.00 H new ATOM 159 N ILE A 138 0.957 3.686 -2.563 1.00 0.00 N ATOM 160 CA ILE A 138 0.255 2.549 -1.900 1.00 0.00 C ATOM 161 C ILE A 138 -0.827 2.038 -2.926 1.00 0.00 C ATOM 162 O ILE A 138 -1.442 2.866 -3.615 1.00 0.00 O ATOM 163 CB ILE A 138 -0.313 2.885 -0.471 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.339 4.060 -0.383 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.857 3.147 0.513 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.803 3.662 -0.625 1.00 0.00 C ATOM 0 H ILE A 138 0.328 4.429 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 138 0.961 1.751 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.887 1.999 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.261 4.518 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.060 4.822 -1.111 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.457 3.379 1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.486 2.259 0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.452 3.988 0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.438 4.544 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -2.904 3.234 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.107 2.925 0.119 1.00 0.00 H new ATOM 178 N PRO A 139 -1.122 0.711 -3.078 1.00 0.00 N ATOM 179 CA PRO A 139 -2.094 0.205 -4.088 1.00 0.00 C ATOM 180 C PRO A 139 -3.588 0.524 -3.769 1.00 0.00 C ATOM 181 O PRO A 139 -3.949 0.894 -2.645 1.00 0.00 O ATOM 182 CB PRO A 139 -1.768 -1.303 -4.118 1.00 0.00 C ATOM 183 CG PRO A 139 -1.236 -1.627 -2.723 1.00 0.00 C ATOM 184 CD PRO A 139 -0.467 -0.370 -2.321 1.00 0.00 C ATOM 0 HA PRO A 139 -1.989 0.692 -5.057 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.655 -1.893 -4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.027 -1.530 -4.884 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.047 -1.839 -2.026 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.589 -2.504 -2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.524 -0.195 -1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.590 -0.451 -2.576 1.00 0.00 H new ATOM 192 N LYS A 140 -4.446 0.368 -4.797 1.00 0.00 N ATOM 193 CA LYS A 140 -5.892 0.689 -4.722 1.00 0.00 C ATOM 194 C LYS A 140 -6.637 -0.382 -3.874 1.00 0.00 C ATOM 195 O LYS A 140 -6.812 -1.534 -4.287 1.00 0.00 O ATOM 196 CB LYS A 140 -6.449 0.812 -6.167 1.00 0.00 C ATOM 197 CG LYS A 140 -7.873 1.405 -6.250 1.00 0.00 C ATOM 198 CD LYS A 140 -8.384 1.550 -7.700 1.00 0.00 C ATOM 199 CE LYS A 140 -9.786 2.179 -7.832 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.871 1.297 -7.361 1.00 0.00 N ATOM 0 H LYS A 140 -4.157 0.014 -5.709 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.051 1.643 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.773 1.436 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.452 -0.176 -6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.559 0.768 -5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -7.882 2.383 -5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -7.674 2.158 -8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.398 0.565 -8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -9.813 3.110 -7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -9.964 2.436 -8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.785 1.779 -7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.870 0.418 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.724 1.071 -6.356 1.00 0.00 H new ATOM 213 N GLY A 141 -7.046 0.057 -2.679 1.00 0.00 N ATOM 214 CA GLY A 141 -7.690 -0.813 -1.663 1.00 0.00 C ATOM 215 C GLY A 141 -6.927 -1.061 -0.336 1.00 0.00 C ATOM 216 O GLY A 141 -7.537 -1.624 0.578 1.00 0.00 O ATOM 0 H GLY A 141 -6.944 1.026 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.659 -0.379 -1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.883 -1.781 -2.125 1.00 0.00 H new ATOM 220 N CYS A 142 -5.645 -0.662 -0.199 1.00 0.00 N ATOM 221 CA CYS A 142 -4.867 -0.836 1.059 1.00 0.00 C ATOM 222 C CYS A 142 -5.243 0.231 2.127 1.00 0.00 C ATOM 223 O CYS A 142 -5.823 -0.129 3.156 1.00 0.00 O ATOM 224 CB CYS A 142 -3.360 -0.876 0.721 1.00 0.00 C ATOM 225 SG CYS A 142 -2.419 -1.256 2.211 1.00 0.00 S ATOM 0 H CYS A 142 -5.118 -0.213 -0.948 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.126 -1.788 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.168 -1.628 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.043 0.083 0.312 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.151 -1.292 1.926 1.00 0.00 H new